Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50985212

Structure

InChI Key LBECAGNUOFSIKD-UHFFFAOYSA-N
Smiles O=C(OC)C=1C(OC)=CC(O)=CC1OC
InChI
InChI=1/C10H12O5/c1-13-7-4-6(11)5-8(14-2)9(7)10(12)15-3/h4-5,11H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O5
Molecular Weight 212.07
AlogP 1.2
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 64.99
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 66625-19-2
NORMAN SUSDAT
PubChem 3017696